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MMsINC code: MMs02086726

Type: Ionized
Formula: C₁₅H₂₂N₃O₃+

SMILES:

O=C(Nc1ccc(cc1)C)CC([NH+]1CC[NH2+]CC1)C(=O)[O-]

InChI:

InChI=1/C15H21N3O3/c1-11-2-4-12(5-3-11)17-14(19)10-13(15(20)21)18-8-6-16-7-9-18/h2-5,13,16H,6-10H2,1H3,(H,17,19)(H,20,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.783 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -1.96399	SlogP: -3.09598	Reactive groups: 0

Topological Properties
Globularity: 0.0803286	Sterimol/B1: 2.80715	Sterimol/B2: 3.7684	Sterimol/B3: 4.05435
Sterimol/B4: 6.87316	Sterimol/L: 15.2557

Surface and Volume Properties
Accessible surface: 537.946	Positive charged surface: 379.233	Negative charged surface: 158.713	Volume: 288.375
Hydrophobic surface: 378.616	Hydrophilic surface: 159.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02086725
IFLAB-ZINC05257662